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Please use this identifier to cite or link to this item: http://repository.iitr.ac.in/handle/123456789/13563
Title: Comparative study of FeCr2S4and FeSc 2S4: Spinels with orbitally active A site
Authors: Sarkar S.
Maitra T.
Valentí R.
Saha-Dasgupta T.
Published in: Physical Review B - Condensed Matter and Materials Physics
Abstract: Using first-principles density-functional calculations, we perform a comparative study of two Fe-based spinel compounds, FeCr2S 4 and FeSc2S4. Though both systems contain an orbitally active A site with an Fe2+ ion, their properties are rather dissimilar. Our study unravels the microscopic origin of their behavior driven by the differences in hybridization of Fed states with Cr/Sc d states and Sp states in the two cases. This leads to important differences in the nature of the magnetic exchanges as well as the nearest-versus next-nearest-neighbor exchange parameter ratios, resulting into significant frustration effects in FeCr2S4 which are absent in FeCr2S4. © 2010 The American Physical Society.
Citation: Physical Review B - Condensed Matter and Materials Physics (2010), 82(4): -
URI: https://doi.org/10.1103/PhysRevB.82.041105
http://repository.iitr.ac.in/handle/123456789/13563
Issue Date: 2010
ISSN: 10980121
Author Scopus IDs: 55205866100
7004183343
7005526301
6701869945
Author Affiliations: Sarkar, S., S. N. Bose National Centre for Basic Sciences, Kolkata, India
Maitra, T., Department of Physics, Indian Institute of Technology, Roorkee, India
Valentí, R., Institut für Theoretische Physik, Goethe Universität, Frankfurt, Germany
Saha-Dasgupta, T., S. N. Bose National Centre for Basic Sciences, Kolkata, India
Corresponding Author: Sarkar, S.; S. N. Bose National Centre for Basic Sciences, Kolkata, India
Appears in Collections:Journal Publications [PH]

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